ChemFOnt: Showing chemical card for 3,5-Dinitrosalicylic acid (CFc000225607)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:08 UTC

Chemfont ID

CFc000225607

Molecule Identification

Common Name

3,5-Dinitrosalicylic acid

Definition

3,5-Dinitrosalicylic acid, also known as DNS or O-dinitrocarboxylphenol, belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups. Based on a literature review a significant number of articles have been published on 3,5-Dinitrosalicylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dinitro-2-hydroxybenzoic acid	ChEBI
3,5-Dinitro-2-salicylic acid	ChEBI
3,5-Dinitrosalicylate	ChEBI
DNS	ChEBI
DNSA	ChEBI
O-Dinitrocarboxylphenol	ChEBI
O-DNCP	ChEBI
3,5-Dinitro-2-hydroxybenzoate	Generator
3,5-Dinitro-2-salicylate	Generator
3,5-Dinitrosalicylic acid, dilithium salt	HMDB
3,5-Dinitrosalicylic acid, dipotassium salt	HMDB
3,5-Dinitrosalicylic acid, monocesium salt	HMDB
3,5-Dinitrosalicylic acid, monolithium salt	HMDB
3,5-Dinitrosalicylic acid, monopotassium salt	HMDB
3,5-Dinitrosalicylic acid, monorubidium salt	HMDB
3,5-Dinitrosalicylic acid, monosodium salt	HMDB

Chemical Formula

C₇H₄N₂O₇

Average Molecular Weight

228.116

Monoisotopic Molecular Weight

228.001850477

IUPAC Name

2-hydroxy-3,5-dinitrobenzoic acid

Traditional Name

3,5-dinitrosalicylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)

InChI Key

LWFUFLREGJMOIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Dinitrophenol
Nitrobenzoate
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Monocyclic benzene moiety
Vinylogous acid
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:53648 )
monohydroxybenzoic acid (CHEBI:53648 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.86	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	143.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.94 m³·mol⁻¹	ChemAxon
Polarizability	17.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246071

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11380

KEGG Compound ID

C11319

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

3,5-Dinitrosalicylic acid

METLIN ID

Not Available

PubChem Compound

11873

PDB ID

Not Available

ChEBI ID

53648

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dinitrosalicylic acid (CFc000225607)

MOL for CFc000225607 (3,5-Dinitrosalicylic acid)

3D MOL for CFc000225607 (3,5-Dinitrosalicylic acid)

3D SDF for CFc000225607 (3,5-Dinitrosalicylic acid)

3D-SDF for CFc000225607 (3,5-Dinitrosalicylic acid)

PDB for CFc000225607 (3,5-Dinitrosalicylic acid)

3D PDB for CFc000225607 (3,5-Dinitrosalicylic acid)

SMILES for CFc000225607 (3,5-Dinitrosalicylic acid)

INCHI for CFc000225607 (3,5-Dinitrosalicylic acid)

Structure for CFc000225607 (3,5-Dinitrosalicylic acid)

3D Structure for CFc000225607 (3,5-Dinitrosalicylic acid)